5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 30143
• Molecular Formular: C11H10N4S
• Molecular Mass: 230.2889
• Monoisotopic Mass: 230.06261734
• SMILES: s1c(nnc1Cc1c[nH]c2c1cccc2)N
• Canonical SMILES: Nc1nnc(s1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H10N4S/c12-11-15-14-10(16-11)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,13H,5H2,(H2,12,15)
• InChIKey: SCTCFEMYJYGVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(1H-Indol-3-ylmethyl)-[1,3,4]thiadiazol-2-ylamine

Database IDs

• MDL Number: MFCD01430063
• PubChem SID: 160993450
• PubChem CID: 654218

CALCULATED PROPERTIES

• Acid pKa: 14.833067
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6597685
• LogD (pH = 7.4): 1.6597823
• Log P: 1.6597825
• Molar Refractivity: 65.812 cm^3
• Polarizability: 24.922295 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false